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BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

BioLiP

PDB CCD ID: ETQ
Number of entries in BioLiP: 2
Chemical formula: C17 H25 Cl N2 O3
InChI: InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1
InChIKey: AADCDMQTJNYOSS-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCN1CCC[C@H]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC
OpenEye OEToolkits 1.7.0CCc1cc(c(c(c1O)C(=O)NCC2CCCN2CC)OC)Cl
OpenEye OEToolkits 1.7.0CCc1cc(c(c(c1O)C(=O)NC[C@@H]2CCC[N@]2CC)OC)Cl
ACDLabs 12.01Clc1cc(c(O)c(c1OC)C(=O)NCC2N(CC)CCC2)CC
CACTVS 3.370CCN1CCC[CH]1CNC(=O)c2c(O)c(CC)cc(Cl)c2OC
Name:3-chloro-5-ethyl-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-6-hydroxy-2-methoxybenzamide
ChEMBL: CHEMBL8946
DrugBank: DB15492
ZINC: ZINC000000001395

Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).
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